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nexus: fix convert4qmc usage

This commit is contained in:
Jaron Krogel 2021-09-30 07:48:53 -04:00
parent ed14d860f2
commit adca6d1727
3 changed files with 13 additions and 10 deletions
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10
nexus/lib/qmcpack_converters.py
View File

@ -799,10 +799,8 @@ class Convert4qmc(Simulation):
wfn_file,ptcl_file = self.list_output_files()
if result_name=='orbitals':
result.location = os.path.join(self.locdir,wfn_file)
if self.input.hdf5==True:
orbfile = self.get_prefix()+'.orbs.h5'
result.orbfile = os.path.join(self.locdir,orbfile)
#end if
orbfile = self.get_prefix()+'.orbs.h5'
result.orbfile = os.path.join(self.locdir,orbfile)
elif result_name=='particles':
result.location = os.path.join(self.locdir,ptcl_file)
else:
@ -841,7 +839,7 @@ class Convert4qmc(Simulation):
self.input_code = 'pyscf'
if result_name=='orbitals':
orbpath = os.path.relpath(result.h5_file,self.locdir)
input.pyscf = orbpath
input.orbitals = orbpath
else:
implemented = False
#end if
@ -849,7 +847,7 @@ class Convert4qmc(Simulation):
self.input_code = 'qp'
if result_name=='orbitals':
orbpath = os.path.relpath(result.outfile,self.locdir)
input.qp = orbpath
input.orbitals = orbpath
else:
implemented = False
#end if

6
nexus/tests/unit/test_qmcpack_converter_simulations.py
View File

@ -251,6 +251,7 @@ def test_convert4qmc_get_result():
result_ref = obj(
location = './runs/sample.wfj.xml',
orbfile = './runs/sample.orbs.h5',
)
assert(object_eq(result,result_ref))
@ -338,7 +339,7 @@ def test_convert4qmc_incorporate_result():
sim.incorporate_result('orbitals',pscf_result,pscf)
assert(sim.input_code=='pyscf')
assert(sim.input.pyscf=='../scf.h5')
assert(sim.input.orbitals=='../scf.h5')
# incorporate orbitals from quantum package
sim = sim_start.copy()
@ -349,7 +350,8 @@ def test_convert4qmc_incorporate_result():
sim.incorporate_result('orbitals',qp_result,qp)
assert(sim.input_code=='qp')
assert(sim.input.qp=='../qp_savewf.out')
#assert(sim.input.qp=='../qp_savewf.out')
assert(sim.input.orbitals=='../qp_savewf.out')
clear_all_sims()
#end def test_convert4qmc_incorporate_result

7
nexus/tests/unit/test_qmcpack_simulation.py
View File

@ -272,7 +272,8 @@ def test_incorporate_result():
result = c4q_orb.get_result('orbitals',None)
wfn_file = os.path.join(tpath,'c4q_orbitals.wfj.xml')
wfn_file = os.path.join(tpath,'c4q_orbitals.wfj.xml')
wfn_file2 = os.path.join(tpath,'c4q_orbitals.orbs.h5')
input = sim.input.copy()
dset = input.get('determinantset')
dset.href = 'orbs.h5'
@ -281,6 +282,8 @@ def test_incorporate_result():
input.qmcsystem = qs
input.write(wfn_file)
assert(os.path.exists(wfn_file))
open(wfn_file2,'w').write('fake')
assert(os.path.exists(wfn_file2))
from qmcpack_input import QmcpackInput
inp = QmcpackInput(wfn_file)
@ -291,7 +294,7 @@ def test_incorporate_result():
sim.incorporate_result('orbitals',result,c4q_orb)
dset = sim.input.get('determinantset')
assert(dset.href=='orbs.h5')
assert(dset.href=='c4q_orbitals.orbs.h5')
# incorporate qmcpack jastrow